Domenico Gadaleta

Mario Negri Institute for Pharmacological Research — Italy

Computer Science · Physical Sciences

26h-index2.3kcitations79works4.52yr avg
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Research Topics

Computational Drug Discovery Methods(54), Animal testing and alternatives(13), Effects and risks of endocrine disrupting chemicals(9), Metabolomics and Mass Spectrometry Studies(8), Cholinesterase and Neurodegenerative Diseases(8)

Publications79 total

Structure–Activity Relationship of Protein-Mediated Molecular Initiating Events of Organ-Specific Toxicities
Chemical Research in Toxicology·2025Open Access
OS01-10 In vitro/in silicointegrative test battery to detect adverse outcome pathway anchored events of chemical-induced cholestatic liver toxicity
Toxicology Letters·2025
DockTox: Targeting molecular initiating events in organ toxicity through molecular docking
Toxicology·2025· 5 citedOpen Access
Predicting Liver-Related In Vitro Endpoints with Machine Learning to Support Early Detection of Drug-Induced Liver Injury
Chemical Research in Toxicology·2025· 6 citedOpen Access
Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals
Journal of Cheminformatics·2024· 8 citedOpen Access
Quantitative structure–activity relationships of chemical bioactivity toward proteins associated with molecular initiating events of organ-specific toxicity
Journal of Cheminformatics·2024· 7 citedOpen Access
Automated Workflows for Data Curation and Machine Learning to Develop Quantitative Structure-Activity Relationships
Methods in molecular biology·2024
S29-03 GENESIS: Generative Exploration of NEurotoxicity Targets through SImilarity Assessment of SMILES
Toxicology Letters·2024
LP-38 DockTox: a molecular docking platform for screening small molecules targeting Molecular Initiating Events (MIEs) relevant to liver, kidney and brain adverse events
Toxicology Letters·2024
Corrigendum to “Novel clinical phenotypes, drug categorization, and outcome prediction in drug-induced cholestasis: Analysis of a database of 432 patients developed by literature review and machine learning support” [Biomed. Pharmacother. 174 (2024) 116530]
Biomedicine & Pharmacotherapy·2024Open Access
Systematic evaluation of high-throughput PBK modelling strategies for the prediction of intravenous and oral pharmacokinetics in humans
Archives of Toxicology·2024· 25 citedOpen Access
Novel clinical phenotypes, drug categorization, and outcome prediction in drug-induced cholestasis: Analysis of a database of 432 patients developed by literature review and machine learning support
Biomedicine & Pharmacotherapy·2024· 8 citedOpen Access
Systematic Evaluation of High-Throughput PBK Modelling Strategies for the Prediction of Intravenous and Oral Pharmacokinetics in Humans
2024Open Access
P22-42: ONTOX Hub Meta Database paving the way for integrated use of New Approach Methodologies in Next Generation Risk Assessment (NGRA)
Toxicology Letters·2023
OS04-02: Next Generation PBK modeling with PK-Sim for the prediction of chemical distribution in humans
Toxicology Letters·2023
Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells
Journal of Chemical Information and Modeling·2023· 3 citedOpen Access
A KNIME Workflow to Assist the Analogue Identification for Read-Across, Applied to Aromatase Activity
Molecules·2023· 10 citedOpen Access
Ligand-based prediction of hERG-mediated cardiotoxicity based on the integration of different machine learning techniques
Frontiers in Pharmacology·2022· 32 citedOpen Access
Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity
International Journal of Molecular Sciences·2022· 17 citedOpen Access
The role of ‘big data’ and ‘in silico’ New Approach Methodologies (NAMs) in ending animal use – A commentary on progress
Computational Toxicology·2022· 26 cited
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Frequent Co-authors

Emilio Benfenati(33), Alessandra Roncaglioni(16), Orazio Nicolotti(15), Giuseppe Felice Mangiatordi(10), Giovanna J. Lavado(10), Cosimo Toma(9), Angelo Carotti(8), Marco Catto(7), Daniela Trisciuzzi(6), Anna Lombardo(6), Diego Baderna(6), Andrey A. Toropov(6), Alla P. Toropova(6), Marco Marzo(6), Marina García de Lomana(6), Kristijan Vuković(5), Leonardo Pisani(5), Eva Serrano‐Candelas(5), Thomas Härtung(4), Agnes L. Karmaus(4)